6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C23H23ClN2O4 — CID 4100309

IUPAC6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cc(Cl)ccc1O3
InChIInChI=1S/C23H23ClN2O4/c1-26-10-9-23-16(12-26)19(15-11-13(24)7-8-18(15)30-23)20(22(28)25-23)21(27)14-5-3-4-6-17(14)29-2/h3-8,11,16,19-20H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyYJYZDHQJYYISBF-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.10
Rot. Bonds3

About 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 4100309) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID4100309
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cc(Cl)ccc1O3
InChIInChI=1S/C23H23ClN2O4/c1-26-10-9-23-16(12-26)19(15-11-13(24)7-8-18(15)30-23)20(22(28)25-23)21(27)14-5-3-4-6-17(14)29-2/h3-8,11,16,19-20H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyYJYZDHQJYYISBF-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 4100309) is 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1ccccc1C(=O)C1C(=O)NC23CCN(C)CC2C1c1cc(Cl)ccc1O3.
What is the InChIKey of 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is YJYZDHQJYYISBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-26-10-9-23-16(12-26)19(15-11-13(24)7-8-18(15)30-23)20(22(28)25-23)21(27)14-5-3-4-6-17(14)29-2/h3-8,11,16,19-20H,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 426.90 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 4100309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).